6-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrimidin-4-amine

• ChemBase编号: 617982
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(c2cc(ncn2)N)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ncnc(c1)N)c1ccc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-3-4-16(26-12)13-7-14-10-23(18-9-17(20)21-11-22-18)5-6-25-19(14)15(8-13)24-2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H2,20,21,22)
• InChIKey: VLIOJHITNBWYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-4-amine
• 别名: 6-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3277936
• LogD (pH = 7.4): 3.6322658
• Log P: 3.8256083
• 摩尔折射率: 105.1307 cm^3
• 极化性: 39.74831 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.65
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3